/* calculates the inverse Fourier transform of signal data (half-complex),
* and stores it into fft_results */
int inverse_fft (size_t N, double *data, double *fft_results) {
size_t i;
int retcode;
double *fft_data = (double *) calloc (N, sizeof (double));
/* initialize the data for fft */
for (i=0; i<N; i++) fft_data [i] = data [i];
/* use the corresponding routine if N is power of 2 */
if (is_power_of_n (N,2)) {
/* perform the fft */
retcode = gsl_fft_halfcomplex_radix2_inverse (fft_results, 1, N);
gsl_fft_halfcomplex_radix2_unpack (fft_data, fft_results, 1, N);
}
else {
/* alloc memory for real and half-complex wavetables, and workspace */
gsl_fft_halfcomplex_wavetable *hc_wavetable = gsl_fft_halfcomplex_wavetable_alloc (N);
gsl_fft_real_workspace *ws = gsl_fft_real_workspace_alloc (N);
/* perform the fft */
retcode = gsl_fft_halfcomplex_inverse (fft_data, 1, N, hc_wavetable, ws);
gsl_fft_halfcomplex_unpack (fft_data, fft_results, 1, N);
/* free memory */
gsl_fft_halfcomplex_wavetable_free (hc_wavetable);
gsl_fft_real_workspace_free (ws);
}
free (fft_data);
return retcode;
}
int compute_itegral_r(const mu_data_fit *mu, const fit_params fp, gsl_vector *fftR_abs){
size_t vsize= mu->k->size;
gsl_vector *mu_tmp=gsl_vector_alloc(vsize);
gsl_vector_set_zero(mu_tmp);
size_t ikmin=search_min(mu->k, mu->kmin - 0.5*mu->dwk);
size_t ikmax=search_min(mu->k, mu->kmax + 0.5*mu->dwk);
gsl_vector_view kw = gsl_vector_subvector(mu->k, ikmin-1, ikmax-ikmin-1);
gsl_vector_view muw = gsl_vector_subvector(mu_tmp, ikmin-1, ikmax-ikmin-1);
gsl_vector *ktmp=gsl_vector_alloc((&kw.vector)->size);
gsl_vector_memcpy(ktmp, &kw.vector);
gsl_vector_add_constant(ktmp, fp.kshift);
compute_itegral(ktmp, &fp, &muw.vector);
hanning(mu_tmp, mu->k, mu->kmin, mu->kmax, mu->dwk);
//FFT transform
double *data = (double *) malloc(vsize*sizeof(double));
memcpy(data, mu_tmp->data, vsize*sizeof(double));
gsl_fft_real_radix2_transform(data, 1, vsize);
//Unpack complex vector
gsl_vector_complex *fourier_data = gsl_vector_complex_alloc (vsize);
gsl_fft_halfcomplex_radix2_unpack(data, fourier_data->data, 1, vsize);
gsl_vector *fftR_real = gsl_vector_alloc(vsize/2);
gsl_vector *fftR_imag = gsl_vector_alloc(vsize/2);
//gsl_vector *fftR_abs = gsl_vector_alloc(vsize/2);
complex_vector_parts(fourier_data, fftR_real, fftR_imag);
complex_vector_abs(fftR_abs, fftR_real, fftR_imag);
hanning(fftR_abs, mu->r, mu->rmin, mu->rmax, mu->dwr);
gsl_vector_free(fftR_real); gsl_vector_free(fftR_imag);
gsl_vector_complex_free(fourier_data); gsl_vector_free(mu_tmp);
free(data);
}
int main(){
const int max_mu_size=601;
const int zero_pad_size=pow(2,15);
FILE *in;
in= fopen("mean.chi", "r");
gsl_matrix *e = gsl_matrix_alloc(max_mu_size, 4);
gsl_vector * kvar=gsl_vector_alloc(max_mu_size);
gsl_vector * muvar=gsl_vector_alloc(max_mu_size);
gsl_vector * mu_0pad=gsl_vector_alloc(zero_pad_size);
gsl_vector * r_0pad=gsl_vector_alloc(zero_pad_size/2); //half of lenght
gsl_vector * kvar_0pad=gsl_vector_alloc(zero_pad_size);
gsl_matrix_fscanf(in, e);
fclose(in);
gsl_matrix_get_col(kvar,e,0);
gsl_matrix_get_col(muvar,e,1);
gsl_vector_set_zero(mu_0pad);
gsl_matrix_free(e);
double dk=gsl_vector_get (kvar, 1)-gsl_vector_get (kvar, 0);
double dr=M_PI/float(zero_pad_size-1)/dk;
for (int i = 0; i < zero_pad_size; i++)
{
gsl_vector_set (kvar_0pad, i, dk*i);
}
for (int i = 0; i < zero_pad_size/2; i++)
{
gsl_vector_set (r_0pad, i, dr*i);
}
for (int i = 0; i < max_mu_size; i++)
{
gsl_vector_set (mu_0pad, i, gsl_vector_get (muvar, i));
}
gsl_vector *mu_widowed=gsl_vector_alloc(zero_pad_size);
gsl_vector_memcpy (mu_widowed, mu_0pad);
double kmin=4.0, kmax=17.0, dwk=0.8;
hanning(mu_widowed, kvar_0pad, kmin, kmax, dwk);
//FFT transform
double *data = (double *) malloc(zero_pad_size*sizeof(double));
//new double [zero_pad_size] ;
memcpy(data, mu_widowed->data, zero_pad_size*sizeof(double));
gsl_fft_real_radix2_transform(data, 1, zero_pad_size);
//Unpack complex vector
gsl_vector_complex *fourier_data = gsl_vector_complex_alloc (zero_pad_size);
gsl_fft_halfcomplex_radix2_unpack(data, fourier_data->data, 1, zero_pad_size);
gsl_vector *fftR_real = gsl_vector_alloc(fourier_data->size/2);
gsl_vector *fftR_imag = gsl_vector_alloc(fourier_data->size/2);
gsl_vector *fftR_abs = gsl_vector_alloc(fourier_data->size/2);
complex_vector_parts(fourier_data, fftR_real, fftR_imag);
complex_vector_abs(fftR_abs, fftR_real, fftR_imag);
gsl_vector *first_shell=gsl_vector_alloc(fftR_abs->size);
gsl_vector_memcpy (first_shell, fftR_abs);
double rmin=0.2, rmax=3.0, dwr=0.1;
hanning(first_shell, r_0pad, rmin, rmax, dwr);
//feff0001.dat
const int path_lines=68;
e = gsl_matrix_alloc(path_lines, 7);
gsl_vector * k_p =gsl_vector_alloc(path_lines);
gsl_vector * phc_p=gsl_vector_alloc(path_lines);
gsl_vector * mag_p=gsl_vector_alloc(path_lines);
gsl_vector * pha_p=gsl_vector_alloc(path_lines);
gsl_vector * lam_p=gsl_vector_alloc(path_lines);
in= fopen("feff0001.dat", "r");
gsl_matrix_fscanf(in, e);
fclose(in);
gsl_matrix_get_col(k_p ,e,0);
gsl_matrix_get_col(phc_p,e,1);
gsl_matrix_get_col(mag_p,e,2);
gsl_matrix_get_col(pha_p,e,3);
gsl_matrix_get_col(lam_p,e,5);
gsl_matrix_free(e);
gsl_interp_accel *acc = gsl_interp_accel_alloc ();
gsl_spline *k_spline = gsl_spline_alloc (gsl_interp_cspline, path_lines);
gsl_spline *phc_spline = gsl_spline_alloc (gsl_interp_cspline, path_lines);
gsl_spline *mag_spline = gsl_spline_alloc (gsl_interp_cspline, path_lines);
gsl_spline *pha_spline = gsl_spline_alloc (gsl_interp_cspline, path_lines);
gsl_spline *lam_spline = gsl_spline_alloc (gsl_interp_cspline, path_lines);
gsl_spline_init (k_spline , k_p->data, k_p->data , path_lines);
gsl_spline_init (phc_spline, k_p->data, phc_p->data, path_lines);
gsl_spline_init (mag_spline, k_p->data, mag_p->data, path_lines);
gsl_spline_init (pha_spline, k_p->data, pha_p->data, path_lines);
gsl_spline_init (lam_spline, k_p->data, lam_p->data, path_lines);
gsl_vector * mu_p =gsl_vector_alloc(path_lines);
//struct fit_params { student_params t; double kshift; double S02; double N; inter_path splines; };
//student_params t = {2.45681867, 0.02776907, -21.28920008, 9.44741797, 0.0, 0.0, 0.0};
splines.acc=acc; splines.phc_spline=phc_spline; splines.mag_spline=mag_spline;
splines.pha_spline=pha_spline; splines.lam_spline=lam_spline;
fit_params fp = { 2.45681867, 0.02776907, -21.28920008, 9.44741797, 1.0, 0.0};
compute_itegral(k_p, &fp, mu_p);
//mu_data_fit params = { k_p, mu_p};
mu_data.k = kvar_0pad;
mu_data.mu = mu_0pad;
mu_data.mu_ft = first_shell;
mu_data.r = r_0pad;
mu_data.kmin = kmin;
mu_data.kmax = kmax;
mu_data.rmin = rmin;
mu_data.rmax = rmax;
mu_data.dwk = dwk;
mu_data.dwr = dwr;
// initialize the solver
size_t Nparams=6;
gsl_vector *guess0 = gsl_vector_alloc(Nparams);
gsl_vector_set(guess0, 0, 2.4307);
gsl_vector_set(guess0, 1, 0.040969);
gsl_vector_set(guess0, 2, 0.001314);
gsl_vector_set(guess0, 3, 7835);
gsl_vector_set(guess0, 4, 1.0);
gsl_vector_set(guess0, 5, 0.0);
gsl_vector *fit_r = gsl_vector_alloc(r_0pad->size);
compute_itegral_r(&mu_data, fp, fit_r);
gsl_matrix *plotting = gsl_matrix_calloc(r_0pad->size, 3);
gsl_matrix_set_col (plotting, 0, r_0pad);
gsl_matrix_set_col (plotting, 1, first_shell);
gsl_matrix_set_col (plotting, 2, fit_r);
plot_matplotlib(plotting);
gsl_matrix_free (plotting);
gsl_multifit_function_fdf fit_mu_k;
fit_mu_k.f = &resudial_itegral_r;
fit_mu_k.n = MAX_FIT_POINTS;
fit_mu_k.p = Nparams;
fit_mu_k.params = &mu_data;
fit_mu_k.df = NULL;
fit_mu_k.fdf = NULL;
gsl_multifit_fdfsolver *solver = gsl_multifit_fdfsolver_alloc(gsl_multifit_fdfsolver_lmsder, MAX_FIT_POINTS, Nparams);
gsl_multifit_fdfsolver_set(solver, &fit_mu_k, guess0);
size_t iter=0, status;
do{
iter++;
//cout << solver->x->data[0] << " " << solver->x->data[1] <<endl;
status = gsl_multifit_fdfsolver_iterate (solver);
//printf("%12.4f %12.4f %12.4f\n", solver->J->data[0,0], solver->J->data[1,1], solver->J->data[2,2] );
//gsl_multifit_fdfsolver_dif_df (k_p, &fit_mu_k, mu_p, solver->J);
//gsl_multifit_fdfsolver_dif_fdf (k_p, &fit_mu_k, mu_p, solver->J);
for (int i =0; i< solver->x->size; i++){
printf("%14.5f", gsl_vector_get (solver->x, i)) ;
}
printf("\n") ;
if (status) break;
status = gsl_multifit_test_delta (solver->dx, solver->x, 1e-4, 1e-4);
}while (status == GSL_CONTINUE && iter < 100);
gsl_vector * mu_fit =gsl_vector_alloc(path_lines);
fit_params fitp = { solver->x->data[0], solver->x->data[1],\
solver->x->data[2], solver->x->data[3],\
solver->x->data[4], solver->x->data[5]};
compute_itegral(k_p, &fitp, mu_fit);
fp.mu=gsl_vector_get (solver->x, 0);
fp.sig=gsl_vector_get (solver->x, 1);
fp.skew=gsl_vector_get (solver->x, 2);
fp.nu=gsl_vector_get (solver->x, 3);
fp.S02=gsl_vector_get (solver->x, 4);
fp.kshift=gsl_vector_get (solver->x, 5);
compute_itegral_r(&mu_data, fp, fit_r);
//gsl_matrix *plotting = gsl_matrix_calloc(r_0pad->size, 3);
gsl_matrix_set_col (plotting, 0, r_0pad);
gsl_matrix_set_col (plotting, 1, first_shell);
gsl_matrix_set_col (plotting, 2, fit_r);
int min_r=search_max(r_0pad, 0.);
int max_r=search_max(r_0pad, 4.);
gsl_matrix_view plotting_lim = gsl_matrix_submatrix (plotting, min_r, 0, max_r-min_r, plotting->size2);
plot_matplotlib(&plotting_lim.matrix);
gsl_matrix_free (plotting);
//cout << gsl_spline_eval (k_spline, 1.333, acc) << endl;
//cout << gsl_spline_eval (phc_spline, 1.333, acc) << endl;
//cout << data[0] << "\t" << data[1] << "\t" << data[2] << "\t" << endl;
//cout << fourier_data->data[0] << "\t" << fourier_data->data[1] << "\t" << fourier_data->data[2] << "\t" << endl;
//Plotting
/*
gsl_matrix *plotting = gsl_matrix_calloc(zero_pad_size, 3);
gsl_matrix_set_col (plotting, 0, kvar_0pad);
gsl_matrix_set_col (plotting, 1, mu_0pad);
gsl_matrix_set_col (plotting, 2, mu_widowed);
int max_k=search_max(kvar_0pad, 35.);
int min_k=search_max(kvar_0pad, 1.0);
gsl_matrix_view plotting_lim = gsl_matrix_submatrix (plotting, min_k, 0, max_k-min_k, 3);
plot_matplotlib(&plotting_lim.matrix);
gsl_matrix_free (plotting);
*/
/*
gsl_matrix *plotting = gsl_matrix_calloc(zero_pad_size, 2);
gsl_matrix_set_col (plotting, 0, r_0pad);
gsl_matrix_set_col (plotting, 1, mu_0pad);
int max_k=search_max(kvar_0pad, 35.);
int min_k=search_max(kvar_0pad, 1.0);
gsl_matrix_view plotting_lim = gsl_matrix_submatrix (plotting, min_k, 0, max_k-min_k, 3);
plot_matplotlib(&plotting_lim.matrix);
gsl_matrix_free (plotting);
*/
/*
gsl_matrix *plotting = gsl_matrix_calloc(r_0pad->size, 5);
gsl_matrix_set_col (plotting, 0, r_0pad);
gsl_matrix_set_col (plotting, 1, fftR_abs);
gsl_matrix_set_col (plotting, 2, fftR_real);
gsl_matrix_set_col (plotting, 3, fftR_imag);
gsl_matrix_set_col (plotting, 4, first_shell);
int min_r=search_max(r_0pad, 0.);
int max_r=search_max(r_0pad, 5.);
gsl_matrix_view plotting_lim = gsl_matrix_submatrix (plotting, min_r, 0, max_r-min_r, plotting->size2);
plot_matplotlib(&plotting_lim.matrix);
//plot_matplotlib(plotting);
gsl_matrix_free (plotting);
*/
//cout << "Done" << endl;
//cout << data[1] <<"\t" << data[2] << endl;
//for (int i = 0; i < kvar->size; i++)
//{
// cout << gsl_vector_get (kvar, i) <<"\t" << gsl_vector_get (muvar, i) << endl;
//}
}
